Uploading Reactions Data

A requirement of the integration shown in the scheme of Figure 1 is the capability for smooth data transfer. This is especially important in the area of reaction retrieval, particularly for the generation of special databases at mini/mainframe and microcomputer level and for the uploading and downloading of data. To ensure efficient transfer, data from various sources (e.g. REACCS, MACCS, ChemBase) should be compatible, the mechanism of transfer must be simple and fiexible (translation of data), and, most importantly, a standard format must be used. The standard for MDL software is the reaction datafile (RDfile, Figure 11), a further development of the standard SDfile for molecules. The RDfile contains complete structural information on reactants, products, catalysts, and solvents and all other pertinent data. 

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